C312-0558 Screening compound: 2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

C312-0558 Screening compound: 2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide
C312-0558 Screening compound: 2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C312-0558
2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C312-0558

Molecular Formula

C23H24N2O3S (C23 H24 N2 O3 S)

Compound Name

2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzothiazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

SMILES

Cc1ccc(/C=C2/Sc(cccc3)c3N(CC(NCC3OCCC3)=O)C2=O)cc1

InChI

InChI=1S/C23H24N2O3S/c1-16-8-10-17(11-9-16)13-21-23(27)25(19-6-2-3-7-20(19)29-21)15-22(26)24-14-18-5-4-12-28-18/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3,(H,24,26)/t18-/m1/s1

InChI Key

DQFOQICYWYTBRD-GOSISDBHSA-N

MDL Number (MFCD)

MFCD14748018

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.507

Distribution Coefficient, logD

3.507

Water Solubility, LogSw

-3.77

Polar Surface Area

48.195

Acid Dissociation Constant (pKa)

14.45

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

C312-0558 in Drug Discovery

Included in Screening Libraries

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C312-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C312-0558?
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What is the minimum amount of C312-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C312-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C312-0558
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C312-0558 available by request